6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile

C48H30N4O — CID 140745674

IUPAC6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile
SMILES[C-]#[N+]c1nc2c(c(N3c4ccc(-c5ccccc5)cc4C(C)(C)c4c3ccc3c4oc4ccccc43)c1C#N)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C48H30N4O/c1-48(2)36-25-28(27-13-5-4-6-14-27)21-23-37(36)52(38-24-22-34-29-15-11-12-20-39(29)53-46(34)43(38)48)45-35(26-49)47(50-3)51-44-41-32-18-9-7-16-30(32)40(42(44)45)31-17-8-10-19-33(31)41/h4-25,40-41H,1-2H3
InChIKeyAUFNWFSQIKUNQF-UHFFFAOYSA-N
MW678.80 g/mol
LogP12.17
Rot. Bonds2

About 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile

6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile (PubChem CID 140745674) has the molecular formula C48H30N4O and a molecular weight of 678.80 g/mol. Its IUPAC name is 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile.

Molecular Properties

Compound Name6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile
PubChem CID140745674
Molecular FormulaC48H30N4O
Molecular Weight678.80 g/mol
Exact Mass678.24
IUPAC Name6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile
SMILES[C-]#[N+]c1nc2c(c(N3c4ccc(-c5ccccc5)cc4C(C)(C)c4c3ccc3c4oc4ccccc43)c1C#N)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C48H30N4O/c1-48(2)36-25-28(27-13-5-4-6-14-27)21-23-37(36)52(38-24-22-34-29-15-11-12-20-39(29)53-46(34)43(38)48)45-35(26-49)47(50-3)51-44-41-32-18-9-7-16-30(32)40(42(44)45)31-17-8-10-19-33(31)41/h4-25,40-41H,1-2H3
InChIKeyAUFNWFSQIKUNQF-UHFFFAOYSA-N
XLogP12.17
TPSA57.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile with MolForge

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Related Compounds

2-dibenzofuran-4-yl-9,9-dimethyl-7-phenyl-10-(4-phenylphenyl)acridine
CID 70936203
5-isocyano-3,6-bis(17-phenyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile
CID 140745766
4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile
CID 140745744
7,7-dimethyl-9-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzofuran
CID 122415883
4-(12,18-dioxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 172519280
19-(9,9-dimethyl-2,7-diphenylacridin-10-yl)-14-pyridin-4-yl-3-oxa-15,20-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 146319268
5,6,7-tris(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4-carbonitrile
CID 122607612
4-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602706
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
6,7-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-2,2-dimethylindene-4,5-dicarbonitrile
CID 122609902
4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602683
5,6-diisocyano-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile
CID 140745819

Frequently Asked Questions

What is the IUPAC name of 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile?
The IUPAC name of 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile (CID 140745674) is 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile.
What is the SMILES notation for 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile?
The canonical SMILES for 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile is [C-]#[N+]c1nc2c(c(N3c4ccc(-c5ccccc5)cc4C(C)(C)c4c3ccc3c4oc4ccccc43)c1C#N)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile?
The InChIKey is AUFNWFSQIKUNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4O/c1-48(2)36-25-28(27-13-5-4-6-14-27)21-23-37(36)52(38-24-22-34-29-15-11-12-20-39(29)53-46(34)43(38)48)45-35(26-49)47(50-3)51-44-41-32-18-9-7-16-30(32)40(42(44)45)31-17-8-10-19-33(31)41/h4-25,40-41H,1-2H3.
What are the key properties of 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile?
6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile has a molecular weight of 678.80 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(13,13-dimethyl-2-phenyl-[1]benzofuro[2,3-a]acridin-5-yl)-4-isocyano-3-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-5-carbonitrile is sourced from PubChem (CID 140745674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).